MMsINC Database Search


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MMsINC code: MMs02438423

Type: Ionized
Formula: C₉H₁₂N₃O₆-

SMILES:

O1C(CO)C(O)C([O-])C1N1C=CC(=[N+]([O-])C1=O)N

InChI:

InChI=1/C9H12N3O6/c10-5-1-2-11(9(16)12(5)17)8-7(15)6(14)4(3-13)18-8/h1-2,4,6-8,13-14H,3,10H2/q-1/t4-,6+,7+,8+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.7514 kcal/mol

Physical Properties
Molecular Weight: 258.21 g/mol	logS: -0.47722	SlogP: -2.3196	Reactive groups: 0

Topological Properties
Globularity: 0.112148	Sterimol/B1: 2.70934	Sterimol/B2: 2.91195	Sterimol/B3: 4.05163
Sterimol/B4: 5.71795	Sterimol/L: 13.0266

Surface and Volume Properties
Accessible surface: 427.461	Positive charged surface: 246.306	Negative charged surface: 181.155	Volume: 209
Hydrophobic surface: 164.881	Hydrophilic surface: 262.58

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	Acid groups: 1	Basic groups: 0
Chiral centers: 4

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs02438422
NCID-ZINC05084640